3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 220739
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H30N2O4/c1-17(2)16-33-25-11-9-21-18(3)22(28(32)34-27(21)19(25)4)10-12-26(31)29-14-13-20-15-30-24-8-6-5-7-23(20)24/h5-9,11,15,30H,1,10,12-14,16H2,2-4H3,(H,29,31)
• InChIKey: UVLVMHWHQJBNAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[2-(1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164276649
• PubChem CID: 42506782

理论计算性质

• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.417873
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.906191
• LogD (pH = 7.4): 4.9061913
• Log P: 4.9061913
• 摩尔折射率: 133.1772 cm^3
• 极化性: 52.331703 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds